[Pw_forum] Charge density overwrite?

[Conor Hogan]

Hi folks,
I've seen some notes in the ChangeLog stating "do not overwrite the
charge density after a non-scf calculation". However, this is not my
experience with 3.0 (*.rho file) and even now with 3.1
(*.save/charge-density.xml file). An nscf run, as far as I can see,
overwrites the charge density which could of course give problems later
in life, if one is not careful... (at least a "diff" says the file has
changed)

In particular, I use the pw_export.x facility to calculate optical spectra
later. I guess I should be using the scf .rho, .pot. and the nscf .save
files? 

Just wondering if this has been overlooked, or is done on purpose and I'm
missing something.

Thanks, and all the best
Conor


----

Dr. Conor Hogan
Dipartimento di Fisica e CNR-INFM
Universita' di Roma "Tor Vergata"
Tel: +39 06 72594548
Fax: +39 06 2023507
http://www.fisica.uniroma2.it/~cmtheo-group/

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